SPICES: a particle-based molecular structure line notation and support library for mesoscopic simulation

Simplified Particle Input ConnEction Specification (SPICES) is a particle-based molecular structure representation derived from straightforward simplifications of the atom-based SMILES line notation. It aims at supporting tedious and error-prone molecular structure definitions for particle-based mes...

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Bibliographic Details
Published in:J Cheminform
Main Authors: van den Broek, Karina, Daniel, Mirco, Epple, Matthias, Kuhn, Hubert, Schaub, Jonas, Zielesny, Achim
Format: Artigo
Language:Inglês
Published: Springer International Publishing 2018
Subjects:
Software
Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC6085218/
https://ncbi.nlm.nih.gov/pubmed/30094683
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/s13321-018-0294-7
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